Gaussian 09 GINC-KIMIK2020 CBGUSER 000094779 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 303.6573999999998 0 1 AuxInfo=1/0/N:14,13,12,11,19,17,18,20,10,16,9,15,1,8,7,5,6,3,4,2/E:(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,16.1,17.1,18.1,19.1/rA:33ClSO1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s1s9;s9;s10;s11;s12s13;s2;s7s15;s15;s16;s17;s8s18s19;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20098.inp" -scrdir="/scratch/" chk=000094779.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 10 9 15 7 7 8 8 16 20 10 11 21 12 22 13 23 24 14 25 26 14 27 28 29 30 16 17 18 19 31 20 32 20 33 1.8021 1.8362 1.7855 1.2527 1.2527 1.2548 1.2547 1.4242 1.42 1.5384 1.5362 1.0959 1.5344 1.092 1.529 1.0978 1.0972 1.5282 1.0952 1.0971 1.5253 1.0962 1.0964 1.0961 1.0963 1.3981 1.3976 1.3948 1.3949 1.0872 1.3949 1.0875 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 3 3 4 5 5 6 2 2 2 10 10 11 1 1 1 9 9 12 9 9 9 13 13 23 10 10 10 14 14 25 11 11 11 14 14 27 12 12 12 13 13 29 2 2 16 7 7 15 15 15 19 16 16 20 17 17 20 8 8 18 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 4 16 16 6 20 20 10 11 21 11 21 21 9 12 22 12 22 22 13 23 24 23 24 24 14 25 26 25 26 26 14 27 28 27 28 28 13 29 30 29 30 30 16 17 17 15 18 18 19 31 31 20 32 32 20 33 33 18 19 19 100.7817 122.3716 118.8108 118.8176 122.0387 118.9806 118.9808 110.0052 110.3048 106.5333 112.5166 109.971 107.3017 109.3568 109.3074 103.1909 113.0895 112.5937 108.8125 113.4931 108.786 110.7608 108.1507 109.6676 105.6446 113.1043 109.574 110.2691 108.5061 109.3105 105.8026 111.9559 109.3738 110.0443 109.4123 109.4467 106.4531 111.8984 109.4314 109.9816 109.464 109.4346 106.4811 122.4415 117.9743 119.5842 121.7174 118.0877 120.1949 120.2154 121.5115 118.2671 120.0099 120.4267 119.5634 119.9998 117.9808 122.0192 120.0337 119.9704 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 15 9 9 3 3 4 4 5 5 6 6 2 2 2 11 11 11 21 21 21 2 2 2 10 10 10 21 21 21 1 1 1 9 9 9 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 2 2 17 17 2 2 16 16 7 7 15 15 15 15 31 31 16 16 32 32 17 17 33 33 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 15 15 16 16 16 16 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 11 21 16 17 15 18 15 18 18 19 18 19 1 12 22 1 12 22 1 12 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 14 27 28 14 27 28 14 27 28 13 29 30 13 29 30 13 29 30 12 29 30 12 29 30 12 29 30 7 18 7 18 19 31 19 31 20 32 20 32 20 33 20 33 8 19 8 19 8 18 8 18 58.2566 -177.0453 -60.9018 -120.0081 60.0091 179.9866 0.0008 -0.0301 179.984 179.9916 -0.0035 -0.0329 179.972 -162.2745 75.6705 -48.1849 74.3105 -47.7445 -171.5999 -45.24 -167.2951 68.8495 -73.8624 165.6972 50.0029 49.3854 -71.055 173.2507 170.4754 50.035 -65.6593 -72.0437 166.7617 50.695 50.039 -71.1556 172.7777 175.9448 54.7503 -61.3165 -52.5606 -174.0018 69.3902 68.2382 -53.2029 -169.8109 -177.0191 61.5398 -55.0682 -52.9108 -174.419 68.9416 68.8853 -52.6228 -169.2623 -176.1805 62.3113 -54.3282 53.7588 175.2482 -68.407 175.1778 -63.3328 53.0119 -68.5336 52.9558 169.3005 0.0123 179.9979 179.9948 -0.0196 -179.9963 0.9088 0.0204 -179.0745 179.9923 0.0063 0.0062 -179.9798 -0.0078 -179.8351 179.1161 -0.7112 -179.9887 0.0065 -0.0025 179.9926 179.9894 -0.0057 -0.1904 179.8144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 196 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59797 LenC2= 10337 LenP2D= 32520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.76D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00454 0.00526 0.00629 0.00923 0.01411 0.01807 0.01893 0.01907 0.01947 0.02041 0.02071 0.02126 0.02150 0.02155 0.02160 0.02667 0.03586 0.03743 0.03889 0.04190 0.04269 0.04842 0.04862 0.04927 0.05590 0.05710 0.06160 0.06338 0.07545 0.08067 0.08097 0.08340 0.08405 0.08624 0.09163 0.09504 0.10594 0.11270 0.12067 0.13429 0.15471 0.15589 0.15872 0.16011 0.17317 0.17725 0.19969 0.21096 0.21818 0.22355 0.24139 0.24702 0.24919 0.24966 0.25004 0.25235 0.25877 0.26226 0.27771 0.28002 0.28276 0.28992 0.29342 0.29679 0.30599 0.33943 0.33998 0.34020 0.34077 0.34095 0.34109 0.34120 0.34180 0.34429 0.34686 0.34914 0.35143 0.35256 0.36976 0.40030 0.42308 0.43521 0.44713 0.46039 0.46483 0.53323 0.55055 0.70560 0.79007 0.81498 0.82410 0.83460 RFO step: Lambda=-2.13787858D-07. 1 2 0.00074708 0.00000052 0.00000048 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.65639 3.66762 3.43764 2.43678 2.44867 2.44191 2.43793 2.79701 2.79648 2.90671 2.91964 2.08260 2.89905 2.08119 2.92310 2.09372 2.08899 2.91968 2.09854 2.08669 2.92148 2.08928 2.09531 2.08931 2.09234 2.71217 2.69767 2.66464 2.64552 2.06168 2.64620 2.06574 2.67167 2.06567 1.79775 2.15926 2.07028 2.05365 2.17291 2.05060 2.05967 1.89845 1.85912 1.86214 1.97761 1.94863 1.91208 1.85373 1.90646 1.77883 1.99840 1.96234 1.94747 1.97449 1.86120 1.90944 1.90604 1.93901 1.86912 1.97429 1.86435 1.90379 1.90904 1.94079 1.86700 1.93493 1.90611 1.92091 1.92484 1.91456 1.86109 1.93754 1.90709 1.90692 1.92650 1.91472 1.86975 2.12165 2.13108 2.03044 2.13220 2.01836 2.13263 2.13342 2.09920 2.05053 2.07509 2.09074 2.11735 2.08046 2.11688 2.08584 2.08177 2.08712 2.11430 1.39384 -2.75201 -0.71064 3.11371 -0.02115 3.13537 -0.00741 -0.00530 3.13510 3.13752 -0.00410 -0.00503 3.13653 -2.89248 1.28534 -0.96119 1.32670 -0.77866 -3.02519 -0.84222 -2.94758 1.08907 -1.24758 2.93999 0.92416 0.83908 -1.25653 3.01083 3.02774 0.93213 -1.08370 -1.24138 2.94048 0.92828 0.83453 -1.26679 3.00419 3.08851 0.98719 -1.02502 -0.94895 -3.07330 1.17239 1.12084 -1.00351 -3.04101 -3.10451 1.05433 -0.98317 -0.93618 -3.06495 1.17774 1.13949 -0.98928 -3.02978 -3.08551 1.06891 -0.97159 0.98804 3.10545 -1.12128 3.10137 -1.06440 0.99204 -1.13703 0.98039 3.03683 0.01295 -3.12738 -3.13500 0.00785 3.12532 -0.00713 -0.00988 3.14087 3.14065 -0.00200 -0.00213 3.13841 0.00613 -3.13691 3.13882 -0.00423 3.13948 -0.00208 -0.00104 3.14059 -3.14141 0.00014 0.00160 -3.14002 -0.00005 -0.00004 -0.00001 -0.00005 -0.00016 -0.00007 -0.00007 0.00003 0.00007 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00008 -0.00005 -0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00010 0.00003 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00013 -0.00005 0.00000 -0.00006 0.00006 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00004 -0.00004 0.00005 0.00006 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 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0.00046 0.00031 0.00037 0.00048 0.00033 0.00039 -0.00021 -0.00036 -0.00037 0.00002 -0.00013 -0.00014 0.00019 0.00004 0.00004 -0.00060 -0.00050 -0.00042 -0.00041 -0.00031 -0.00023 -0.00034 -0.00024 -0.00016 -0.00024 -0.00015 -0.00013 -0.00004 0.00005 0.00007 -0.00011 -0.00002 0.00000 0.00016 0.00008 0.00004 0.00004 -0.00004 -0.00007 -0.00014 -0.00022 -0.00025 0.00016 0.00025 0.00026 0.00006 0.00016 0.00017 0.00009 0.00019 0.00020 -0.00002 -0.00003 -0.00037 -0.00038 -0.00007 -0.00009 0.00028 0.00026 0.00024 0.00001 0.00025 0.00002 -0.00006 -0.00012 -0.00004 -0.00010 -0.00004 -0.00001 0.00019 0.00022 -0.00005 -0.00008 0.00001 -0.00002 3.65624 3.66752 3.43756 2.43671 2.44838 2.44179 2.43781 2.79718 2.79668 2.90657 2.91958 2.08264 2.89908 2.08120 2.92307 2.09371 2.08901 2.91969 2.09854 2.08671 2.92144 2.08930 2.09532 2.08930 2.09235 2.71218 2.69772 2.66455 2.64542 2.06164 2.64613 2.06576 2.67162 2.06570 1.79782 2.15931 2.07014 2.05373 2.17296 2.05059 2.05964 1.89859 1.85911 1.86187 1.97771 1.94881 1.91190 1.85383 1.90649 1.77866 1.99845 1.96246 1.94733 1.97444 1.86134 1.90942 1.90611 1.93893 1.86906 1.97438 1.86425 1.90397 1.90897 1.94078 1.86690 1.93486 1.90607 1.92094 1.92482 1.91467 1.86108 1.93751 1.90716 1.90687 1.92654 1.91466 1.86976 2.12148 2.13135 2.03034 2.13225 2.01815 2.13279 2.13335 2.09937 2.05043 2.07500 2.09079 2.11739 2.08058 2.11683 2.08577 2.08178 2.08713 2.11427 1.39411 -2.75154 -0.71050 3.11351 -0.02098 3.13697 -0.00580 -0.00315 3.13727 3.13815 -0.00350 -0.00418 3.13735 -2.89187 1.28581 -0.96067 1.32717 -0.77834 -3.02482 -0.84174 -2.94725 1.08946 -1.24779 2.93963 0.92380 0.83910 -1.25666 3.01069 3.02794 0.93218 -1.08366 -1.24198 2.93998 0.92786 0.83412 -1.26710 3.00396 3.08817 0.98695 -1.02517 -0.94919 -3.07345 1.17226 1.12080 -1.00346 -3.04094 -3.10462 1.05431 -0.98317 -0.93602 -3.06487 1.17778 1.13953 -0.98932 -3.02985 -3.08564 1.06869 -0.97184 0.98819 3.10571 -1.12102 3.10143 -1.06425 0.99221 -1.13693 0.98058 3.03703 0.01293 -3.12741 -3.13538 0.00747 3.12525 -0.00722 -0.00959 3.14113 3.14089 -0.00199 -0.00188 3.13843 0.00608 -3.13703 3.13878 -0.00433 3.13944 -0.00209 -0.00084 3.14081 -3.14147 0.00006 0.00161 -3.14004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000026 0.004377 0.000747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.553877e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 10 9 15 7 7 8 8 16 20 10 11 21 12 22 13 23 24 14 25 26 14 27 28 29 30 16 17 18 19 31 20 32 20 33 1.9349 1.9408 1.8191 1.2895 1.2958 1.2922 1.2901 1.4801 1.4798 1.5382 1.545 1.1021 1.5341 1.1013 1.5468 1.108 1.1054 1.545 1.1105 1.1042 1.546 1.1056 1.1088 1.1056 1.1072 1.4352 1.4275 1.4101 1.3999 1.091 1.4003 1.0931 1.4138 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 3 3 4 5 5 6 2 2 2 10 10 11 1 1 1 9 9 12 9 9 9 13 13 23 10 10 10 14 14 25 11 11 11 14 14 27 12 12 12 13 13 29 2 2 16 7 7 15 15 15 19 16 16 20 17 17 20 8 8 18 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 4 16 16 6 20 20 10 11 21 11 21 21 9 12 22 12 22 22 13 23 24 23 24 24 14 25 26 25 26 26 14 27 28 27 28 28 13 29 30 29 30 30 16 17 17 15 18 18 19 31 31 20 32 32 20 33 33 18 19 19 103.0037 123.7164 118.6183 117.6653 124.4988 117.4907 118.0104 108.7731 106.5195 106.6926 113.3085 111.648 109.554 106.2107 109.2319 101.9197 114.4996 112.434 111.582 113.1301 106.6389 109.4027 109.2081 111.097 107.0925 113.1186 106.8196 109.0789 109.3802 111.1993 106.9714 110.8633 109.2118 110.0603 110.2851 109.6963 106.6329 111.0126 109.2679 109.2582 110.3804 109.7051 107.1286 121.5618 122.1018 116.3354 122.1658 115.6433 122.1909 122.2359 120.2752 117.4869 118.8939 119.7908 121.3153 119.2016 121.2884 119.5099 119.2764 119.5833 121.1402 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 15 15 15 9 9 3 3 4 4 5 5 6 6 2 2 2 11 11 11 21 21 21 2 2 2 10 10 10 21 21 21 1 1 1 9 9 9 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 2 2 17 17 2 2 16 16 7 7 15 15 15 15 31 31 16 16 32 32 17 17 33 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 9 15 15 16 16 16 16 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 11 21 16 17 15 18 15 18 18 19 18 19 1 12 22 1 12 22 1 12 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 14 27 28 14 27 28 14 27 28 13 29 30 13 29 30 13 29 30 12 29 30 12 29 30 12 29 30 7 18 7 18 19 31 19 31 20 32 20 32 20 33 20 33 8 19 8 19 8 18 8 79.8609 -157.6786 -40.7165 178.4023 -1.2119 179.6432 -0.4248 -0.3037 179.6283 179.7668 -0.2351 -0.2882 179.7098 -165.727 73.6448 -55.0723 76.0144 -44.6137 -173.3309 -48.2556 -168.8838 62.3991 -71.4813 168.4492 52.9507 48.0757 -71.9938 172.5076 173.4768 53.4073 -62.0912 -71.1258 168.4772 53.1863 47.8153 -72.5817 172.1274 176.9588 56.5618 -58.7292 -54.371 -176.0871 67.1728 64.2193 -57.4968 -174.2369 -177.8752 60.4087 -56.3313 -53.6392 -175.6089 67.4794 65.2881 -56.6816 -173.5933 -176.7865 61.2438 -55.6679 56.6104 177.9294 -64.2448 177.6952 -60.9858 56.84 -65.1469 56.172 173.9978 0.7421 -179.1854 -179.6225 0.4499 179.0674 -0.4083 -0.5658 179.9585 179.946 -0.1146 -0.122 179.8174 0.3515 -179.7317 179.8411 -0.2421 179.8789 -0.119 -0.0595 179.9425 -179.9898 0.0082 0.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.6573999999998 AuxInfo=1/0/N:14,13,12,11,19,17,18,20,10,16,9,15,1,8,7,5,6,3,4,2/E:(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,16.1,17.1,18.1,19.1/rA:33ClSO1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s1s9;s9;s10;s11;s12s13;s2;s7s15;s15;s16;s17;s8s18s19;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.369916 0.000000 6.704757 4.370511 0.000000 5.645551 2.612455 2.195220 0.000000 7.416338 6.686691 6.175341 7.023284 0.000000 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3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22406 0.97395 1.01160 1.07892 0.93336 1.80197 1.78874 1.79794 0.22754 0.22850 0.22780 0.91177 0.74495 0.86113 0.93815 0.65250 0.86937 0.74106 1.22730 0.97853 1.00608 1.08440 0.87493 1.78918 1.80375 1.80314 0.21219 0.20953 0.21022 0.58520 0.77565 0.75983 0.27969 0.58025 0.70446 1.13268 0.85886 0.98658 0.92247 1.18653 1.11866 1.01394 0.34144 0.30830 0.31305 1.13270 0.85881 0.98763 0.93071 0.91496 1.31445 1.08784 0.18410 0.40743 0.35040 1.13268 0.85887 0.98692 0.92087 1.25573 0.95391 1.10785 0.38697 0.21497 0.37047 1.13268 0.85887 0.98713 0.92246 1.21650 1.09260 1.00782 0.36603 0.28899 0.31377 1.15950 0.83050 0.89521 0.59155 0.97600 1.01593 0.98606 0.10468 0.18658 0.24576 1.15951 0.83051 0.89700 0.58126 1.01957 0.96854 0.98797 0.18936 0.08650 0.25559 1.17437 0.81399 0.71370 0.74413 0.88719 0.87721 0.84709 0.13493 0.22468 0.08472 1.17444 0.81390 0.72230 0.75735 0.95027 0.77703 0.84932 0.24952 0.07265 0.06149 1.17424 0.81421 0.72152 0.63142 0.83744 0.91451 0.92818 0.05806 0.14971 0.19342 1.17424 0.81420 0.72159 0.61738 0.87151 0.88708 0.92466 0.04427 0.13200 0.18159 1.17423 0.81427 0.72309 0.60910 0.91205 0.89529 0.87615 0.17023 0.15180 0.06976 1.17424 0.81427 0.72322 0.61056 0.87340 0.93444 0.87543 0.10006 0.20510 0.07884 1.17435 0.81385 0.74130 0.65796 0.88524 0.92546 0.79777 0.04248 0.21635 0.20285 1.17423 0.81383 0.76272 0.32330 0.92630 0.83302 0.87362 -0.27608 -0.01839 0.07203 1.17435 0.81400 0.75603 0.51022 0.90470 0.91600 0.81085 -0.04257 0.04285 0.20442 1.17433 0.81390 0.75620 0.60449 0.90704 0.93545 0.79127 0.21219 0.16583 0.18177 1.17437 0.81396 0.75908 0.57081 0.91200 0.94059 0.77046 0.13472 0.16363 0.17888 1.17426 0.81394 0.76908 0.31260 0.81545 0.94710 0.86733 -0.03606 -0.22892 0.11240 0.51683 0.16648 0.52047 0.15963 0.51330 0.24860 0.51572 0.25035 0.51354 0.24813 0.51504 0.24539 0.51886 0.26509 0.51765 0.25721 0.51853 0.26260 0.51695 0.26574 0.51423 0.21377 0.49859 0.15516 0.50829 0.18895 -4.1607 2.5241 2.4395 5.4437 -146.7147 -143.6238 -130.7391 -2.5013 4.8969 5.5628 -6.3556 -3.2646 9.6201 -2.5013 4.8969 5.5628 -69.6070 -11.2295 2.4773 37.7860 -46.9660 40.2417 43.0187 -17.6008 23.7892 -14.3285 -7089.0074 -1921.2749 -977.4300 -39.0720 75.1660 130.8089 79.2320 -54.3828 85.5075 -1455.6543 -1243.3219 -451.5640 59.1869 -9.1688 58.9780 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.6573999999998 AuxInfo=1/0/N:14,13,12,11,19,17,18,20,10,16,9,15,1,8,7,5,6,3,4,2/E:(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,16.1,17.1,18.1,19.1/rA:33ClSO1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s1s9;s9;s10;s11;s12s13;s2;s7s15;s15;s16;s17;s8s18s19;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.555423 0.000000 8.602163 4.478303 0.000000 7.127184 2.655071 2.279649 0.000000 7.865565 6.843355 6.250497 7.161149 0.000000 9.058800 6.851273 4.764848 6.292214 2.285291 0.000000 7.377096 3.189265 1.289489 1.295780 6.069752 5.029636 0.000000 7.908136 6.150133 5.001107 6.092198 1.292204 1.290096 4.930011 0.000000 2.787725 1.940820 6.306643 4.595670 7.229439 7.811049 5.025299 6.859802 0.000000 1.934877 2.837992 6.887859 5.306553 7.318521 8.059792 5.649934 7.058405 1.538164 0.000000 3.380133 2.803405 7.229167 5.249295 8.684342 9.199913 5.948737 8.290517 1.545009 2.575589 0.000000 2.837734 3.422691 7.355843 5.574635 8.566976 9.107409 6.147156 8.207468 2.583899 1.534112 2.983622 0.000000 4.005508 3.334464 7.595633 5.438665 9.720810 10.073598 6.345133 9.239670 2.580181 2.993049 1.546836 2.547572 0.000000 3.375628 4.003469 8.198636 6.170729 9.813153 10.327235 6.958766 9.433057 3.004611 2.569416 2.546778 1.545028 1.545979 0.000000 5.012818 1.819120 3.701048 2.846621 5.057468 5.068385 2.551940 4.331131 2.943610 3.528270 4.239600 4.493514 5.016801 5.444260 0.000000 6.411716 2.846428 2.383662 2.377134 4.791672 4.181162 1.480113 3.774541 4.328662 4.871470 5.518645 5.671980 6.170659 6.646110 1.435217 0.000000 4.445489 2.847308 4.814897 4.266686 4.174864 4.802905 3.817332 3.780061 3.090764 3.427475 4.558199 4.710246 5.550867 5.774154 1.427543 2.432191 0.000000 7.168504 4.168477 2.711565 3.619035 3.637291 2.771722 2.446517 2.485458 5.412925 5.828338 6.711583 6.752319 7.465571 7.845910 2.490866 1.410067 2.821042 0.000000 5.457553 4.158349 4.995358 5.066700 2.775542 3.654915 4.290896 2.500891 4.466085 4.669493 5.929781 5.951825 6.947394 7.106750 2.475831 2.812860 1.399947 2.450964 0.000000 6.749351 4.670327 4.111853 4.792648 2.371730 2.376433 3.740722 1.479834 5.452533 5.730451 6.869081 6.857433 7.783845 8.030560 2.851304 2.420184 2.426913 1.400308 1.413785 0.000000 2.853347 2.492001 6.470401 5.014159 6.633983 7.409544 5.234376 6.382703 1.102062 2.197996 2.177467 3.530624 3.520696 3.975452 2.920779 4.322783 2.682959 5.219413 3.946911 5.052847 0.000000 2.415965 2.990496 6.456559 5.180208 6.441060 7.213831 5.295179 6.205770 2.207210 1.101317 3.538733 2.193020 3.994292 3.529241 3.117488 4.364913 2.822206 5.147333 3.905729 4.945364 2.590855 0.000000 2.980564 3.779893 8.205830 6.303498 9.042771 9.791924 6.924228 8.793687 2.143576 2.881074 1.107951 3.389350 2.178979 2.815665 5.003430 6.355556 5.050686 7.449695 6.353328 7.433873 2.422580 3.890013 0.000000 4.345925 2.878082 7.004494 5.025172 8.817339 9.189394 5.766676 8.351378 2.178034 3.515409 1.105446 3.986897 2.201293 3.514965 4.314029 5.461807 4.777046 6.673547 6.110266 6.933316 2.520993 4.357747 1.780317 0.000000 3.806195 3.040072 6.561389 4.782154 8.434872 8.707011 5.406548 7.928535 2.900832 2.138369 3.407845 1.110497 2.829578 2.181514 4.138590 5.123303 4.633189 6.260029 5.853727 6.558021 3.915376 2.467604 4.081575 4.234183 0.000000 2.924852 4.400642 8.079046 6.442158 8.856075 9.518280 6.921988 8.591914 3.515327 2.163389 3.979159 1.104226 3.514660 2.200067 5.239444 6.377239 5.283504 7.337467 6.394144 7.331757 4.333001 2.513763 4.202844 5.026453 1.779995 0.000000 4.723451 4.292139 8.458240 6.245890 10.717923 11.073503 7.229518 10.244007 3.522305 4.004822 2.177284 3.508748 1.105602 2.190334 6.009234 7.136722 6.546690 8.449910 7.943254 8.787068 4.334272 5.046732 2.487392 2.533703 3.838397 4.361561 0.000000 4.777118 2.933341 6.839328 4.614508 9.650381 9.752850 5.638722 9.034454 2.894270 3.386059 2.190596 2.832571 1.108789 2.185161 4.722362 5.691255 5.517516 7.053057 6.902057 7.558645 3.902132 4.209900 3.098329 2.522567 2.662806 3.849156 1.775825 0.000000 4.345771 4.718743 8.641107 6.575881 10.659991 11.056383 7.454790 10.223953 4.016049 3.511072 3.509602 2.176435 2.191562 1.105616 6.214165 7.303618 6.662847 8.536045 7.980902 8.819619 5.033133 4.349098 3.826690 4.363938 2.485262 2.539210 2.542248 2.504192 0.000000 2.975214 4.770063 9.100145 7.115747 10.166241 10.892045 7.838301 9.912698 3.388430 2.875154 2.822816 2.177500 2.184105 1.107220 6.091675 7.388142 6.205459 8.519187 7.498790 8.553169 4.163474 3.879612 2.639176 3.837913 3.091738 2.504499 2.506287 3.098162 1.780280 0.000000 3.448143 3.004582 5.810406 4.974236 4.797896 5.751155 4.728636 4.634851 2.525244 2.755031 3.993715 4.204165 5.082977 5.202069 2.190554 3.435175 1.090994 3.911458 2.135414 3.401987 1.957631 2.274352 4.293960 4.358894 4.380244 4.733537 6.045460 5.261053 6.171808 5.471402 0.000000 8.239828 5.017534 2.332241 3.912532 3.996273 2.461770 2.622237 2.715695 6.416631 6.841717 7.657814 7.672124 8.339883 8.755725 3.473620 2.171380 3.914131 1.093140 3.447358 2.178762 6.265247 6.158117 8.445186 7.558973 7.088179 8.251560 9.306108 7.834231 9.383182 9.484590 5.004598 0.000000 5.466396 5.025331 6.054389 6.145141 2.437053 3.983729 5.383219 2.703709 4.986409 5.050818 6.441743 6.416859 7.533886 7.583683 3.469087 3.905810 2.178125 3.432882 1.093103 2.171663 4.336269 4.265329 6.699888 6.689297 6.468387 6.742758 8.508606 7.620348 8.501842 7.838867 2.471425 4.341111 0.000000 0.4468049 0.1556621 0.1215196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59797 LenC2= 10070 LenP2D= 31296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.17D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 232 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1731.56677595499 -1731.77437278151 -0.207596826515 -1732.09865060899 -0.324277827484 -1732.09006186548 0.008588743514 -1732.06766167025 0.022400195223 -1732.14889867641 -0.081237006158 -1732.15073835148 -0.001839675072 -1732.15081154908 -0.000073197597 -1732.15089820987 -0.000086660791 -1732.15091815259 -0.000019942717 -1732.15107356736 -0.000155414772 -1732.15107353919 0.000000028170 -1732.15107366216 -0.000000122969 -1732.15107392374 -0.000000261577 -1732.15107425778 -0.000000334039 -1732.15107427191 -0.000000014135 -1732.15107427233 -0.000000000422 -1732.15107427237 -0.000000000031 -1732.15107427243 -0.000000000064 -1732.15107427236 0.000000000068 -1732.15107427 20 1.727428220148e+03 -7.863046260947e+03 2.512317824165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63695690e+00 9.93053958e-01 9.59770403e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010162453 0.035162249 -0.015631623 -0.017432743 -0.016655317 0.025464748 0.034144955 -0.030697101 -0.029205371 -0.042427225 -0.018286051 0.013629351 0.012860186 0.048135619 0.013180712 0.018514346 -0.041466401 -0.024067165 0.001899631 -0.003365187 0.000021207 0.006378519 -0.001186814 -0.002425405 -0.005113518 0.028930168 -0.006290182 0.002928049 -0.031430440 0.005859891 -0.004044426 -0.002802643 0.002964981 -0.002720644 -0.002474027 -0.002658289 -0.002247078 -0.004401558 0.002715780 -0.003781603 0.000482928 -0.002027358 -0.016742369 0.006200498 0.005023093 0.019786995 0.019585561 0.005151844 0.010247027 0.007394049 -0.003901644 0.012349903 -0.008121836 -0.007207250 -0.005440915 0.018954303 0.008982872 -0.027997306 -0.008170864 0.007761915 0.003214488 0.006827843 -0.002387640 0.007636840 -0.001039319 0.003351722 0.001700817 0.006658480 -0.003622912 0.002419689 0.000341725 0.006573531 0.005698231 -0.005454617 0.005439568 0.003113257 0.002527825 -0.005242862 -0.006072888 0.001048390 0.002705248 0.002714320 -0.006461589 0.003271980 -0.002545481 -0.005153211 -0.003030077 -0.002360828 0.006271321 -0.003734754 -0.004667004 0.000480376 0.002671226 0.001228980 -0.003705217 -0.001910333 0.006920250 0.001870857 -0.001426801 0.048135619 0.013908208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1732.19237549313 -1732.19257468201 -0.000199188878 -1732.19256738496 0.000007297044 -1732.19257471286 -0.000007327896 -1732.19257634270 -0.000001629843 -1732.19260787256 -0.000031529856 -1732.19260787255 0.000000000007 -1732.19260563384 0.000002238705 -1732.19260836956 -0.000002735717 -1732.19260846534 -0.000000095782 -1732.19260846839 -0.000000003046 -1732.19260847078 -0.000000002393 -1732.19260847099 -0.000000000212 -1732.19260847103 -0.000000000032 -1732.19260847 14 1.725852571618e+03 -7.698880456053e+03 2.431156029860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700842 -88.143759 -18.822775 -18.818974 -18.816784 -18.816703 -14.231593 -14.228421 -10.012679 -10.011329 -10.002759 -9.992083 -9.975415 -9.973472 -9.971571 -9.968359 -9.927164 -9.926003 -9.914892 -9.912689 -9.179514 -7.743625 -7.004718 -6.992022 -6.991819 -5.766593 -5.761011 -5.754241 -1.130485 -1.126472 -0.975179 -0.971528 -0.862536 -0.819597 -0.794127 -0.772146 -0.751423 -0.731551 -0.700405 -0.685183 -0.681672 -0.640042 -0.603927 -0.579523 -0.575418 -0.552141 -0.523170 -0.503579 -0.494116 -0.491577 -0.489118 -0.485153 -0.478878 -0.467922 -0.457679 -0.446895 -0.441672 -0.432044 -0.420241 -0.407325 -0.392267 -0.386699 -0.381669 -0.375206 -0.370456 -0.360101 -0.334947 -0.328597 -0.317208 -0.305693 -0.301047 -0.299155 -0.295008 -0.286357 -0.282457 -0.276800 -0.272841 -0.270819 -0.268086 -0.254841 -0.252172 -0.242683 -0.158791 -0.156272 -0.087245 -0.069046 -0.066471 -0.027446 -0.013677 0.029566 0.048460 0.059801 0.063324 0.076016 0.076405 0.085823 0.098917 0.107590 0.114974 0.120005 0.128711 0.131391 0.136083 0.140582 0.147250 0.152579 0.155409 0.165841 0.171416 0.177408 0.178475 0.184558 0.187756 0.193974 0.201870 0.214392 0.219735 0.230580 0.242788 0.256121 0.263487 0.267539 0.279006 0.280465 0.288158 0.289374 0.295886 0.302055 0.306653 0.319533 0.327211 0.332285 0.340388 0.343216 0.353979 0.357031 0.361256 0.365315 0.369982 0.390504 0.402686 0.411887 0.420895 0.422819 0.441010 0.444400 0.456614 0.468145 0.480043 0.483284 0.489056 0.496192 0.501929 0.517122 0.530747 0.539636 0.551576 0.559662 0.570377 0.587391 0.590374 0.604588 0.615804 0.637615 0.650584 0.665102 0.666842 0.678605 0.685152 0.688321 0.704949 0.717654 0.731539 0.735925 0.756801 0.771076 0.781523 0.795138 0.817566 0.839359 0.848148 0.877738 0.889423 0.906663 0.931937 0.936713 0.957523 0.976731 0.989819 1.008328 1.029693 1.047273 1.074978 1.080830 1.088701 1.103444 1.112364 1.131445 1.153337 1.154904 1.200802 1.220717 1.251909 1.269664 1.299727 1.331148 1.365291 1.375252 1.397525 1.422132 1.532838 1.553507 1.723038 1.757848 5.116081 5.167680 5.333922 5.904472 5.906181 5.927894 7.467384 8.687606 22.208831 22.419562 22.510398 22.526503 22.564440 22.566051 22.613402 22.618937 22.646132 22.646403 22.654084 22.729039 31.313687 31.338329 41.430124 41.434735 41.530106 41.550131 191.730699 217.561026 137.017086 121.095957 29.116489 29.116626 29.116619 29.116870 22.046642 22.046763 15.954315 15.955549 15.953848 15.959050 15.957721 15.952588 15.953633 15.954012 15.957372 15.957319 15.958245 15.958207 21.398360 18.394407 20.480508 20.496909 20.497183 17.454272 17.463271 17.472679 2.490740 2.495449 2.810832 2.815887 1.608724 1.630488 1.903118 1.929890 2.177594 1.777019 1.623232 2.000373 2.052641 2.184051 1.529617 1.476984 1.434198 2.350815 2.014742 1.732516 1.680049 1.647135 1.937088 1.732997 1.110952 1.644908 2.386427 2.106014 1.478491 1.228254 1.280110 1.473015 1.196407 1.225428 1.377486 1.264288 1.295410 1.804916 1.381238 1.586625 1.471630 1.413693 1.442704 1.350175 1.475440 2.385911 2.345555 2.307009 2.382792 2.365586 2.256930 2.587700 2.587567 1.874943 2.414410 2.476262 1.711079 2.204970 2.444710 2.401129 2.111590 2.762857 1.919554 3.258311 1.921490 1.265788 1.207100 1.190293 1.306006 1.549178 1.327407 1.787780 1.680316 2.067294 1.913875 1.821650 1.505616 1.647521 1.673276 1.854614 1.807925 1.778466 1.594859 1.606810 1.468484 1.518145 1.448709 1.611336 2.072591 1.512535 1.846665 1.243439 1.489125 1.400379 1.447975 2.030309 1.729419 1.421020 1.358994 1.760851 1.556931 1.502218 1.604787 1.649288 2.012294 2.092254 2.423396 2.365753 1.800447 1.795789 1.897364 2.084718 2.177781 2.320753 2.411391 2.321222 2.161793 2.256308 2.250785 2.481173 2.057458 2.175112 2.534156 2.049236 2.321800 2.602899 2.513323 2.183173 3.122078 2.253939 2.578124 2.624994 2.238352 2.475599 2.371456 2.175660 2.562208 2.085227 2.514946 2.570956 2.563150 2.688267 2.407917 2.382525 2.499576 2.910074 2.683309 2.577158 2.467180 2.327198 2.426945 2.758274 2.713857 2.553930 2.756228 2.878714 3.131295 3.033080 2.775259 2.957966 2.965173 3.147929 3.109038 3.137280 2.985216 3.040251 2.812946 2.790029 2.989364 2.985485 2.899996 2.850517 2.745509 2.779728 2.773625 2.746881 2.767964 3.901952 2.917746 3.999198 3.035617 2.969364 4.855647 4.837503 5.353667 5.378695 13.831422 13.864744 13.862585 16.531372 16.521565 16.562476 29.812220 34.762307 57.409570 57.419847 57.410197 57.405744 57.410789 57.412007 57.390875 57.386650 57.388039 57.378699 57.392113 57.384967 80.066843 80.067032 105.851749 105.851118 105.838670 105.837288 495.343971 561.754653 1.725852571618D+03 PT5883.900S 2017-06-20T14:15:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.016066 0.374593 -0.182526 -0.169024 -0.189240 -0.186836 0.008238 0.024196 -0.502003 -0.428263 -0.422714 -0.368529 -0.395984 -0.389549 -0.457606 0.515421 -0.090865 -0.542473 -0.418506 0.452824 0.316688 0.319899 0.238102 0.233933 0.238335 0.239572 0.216048 0.225142 0.218874 0.217312 0.271999 0.346245 0.302763 0.00000 -18.81670 -14.23159 -14.22842 -10.01268 -10.01133 -10.00276 -9.99208 -9.97541 -9.97347 -9.97157 -9.96836 -9.92716 -9.92600 -9.91489 -9.91269 -9.17951 -7.74363 -7.00472 -6.99202 -6.99182 -5.76659 -5.76101 -5.75424 -1.13049 -1.12647 -0.97518 -0.97153 -0.86254 -0.81960 -0.79413 -0.77215 -0.75142 -0.73155 -0.70041 -0.68518 -0.68167 -0.64004 -0.60393 -0.57952 -0.57542 -0.55214 -0.52317 -0.50358 -0.49412 -0.49158 -0.48912 -0.48515 -0.47888 -0.46792 -0.45768 -0.44690 -0.44167 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0.25394 0.51141 0.25205 0.50731 0.27054 0.51115 0.24687 0.51418 0.26673 0.51295 0.26961 0.51429 0.27029 0.51120 0.27079 0.51519 0.21849 0.49478 0.16492 0.50445 0.19612 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.081796 0.329302 -0.190032 -0.185740 -0.199097 -0.192614 0.008444 0.019133 -0.452159 -0.369330 -0.417281 -0.371089 -0.395457 -0.377112 -0.392309 0.495060 -0.051094 -0.501340 -0.455263 0.449064 0.304135 0.312279 0.237601 0.236539 0.222147 0.241981 0.219092 0.217444 0.215427 0.218007 0.266323 0.340302 0.299434 0.00000 -2.31238391e+00 8.22503432e-01 -7.32738405e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8775 2.0906 -0.1862 6.2410 -150.3717 -153.3389 -128.2890 2.0644 -0.1302 7.9206 -6.3718 -9.3390 15.7109 2.0644 -0.1302 7.9206 -136.2108 7.6554 -22.9867 25.7221 -51.4581 4.9412 30.7023 -12.3007 -12.9450 -4.6656 -8466.8164 -2717.8964 -647.3834 335.8225 -224.1917 545.5214 414.4568 -234.8482 315.0054 -1852.9498 -1327.1012 -531.7938 165.4842 -116.2527 153.2403 0 -1732.1926085 7.543E-9 4.575E-5 -4.7373063,-6.9433361,11.6806424,1.5348307,-0.096837,5.8887834 C01 [X(C12H13Cl1N2O4S1)] -2.3123839 0.8225034 -0.0732738 @ 0.000025909 -0.000047336 -0.000014949 0.000026451 0.000031456 0.000051587 -0.000022742 0.000048477 -0.000034622 0.000143733 0.000041746 -0.000061005 -0.000017716 -0.000072654 -0.000002625 -0.000049632 0.000039814 -0.000028760 -0.000126000 -0.000104731 0.000158814 0.000138001 0.000043061 0.000005605 -0.000029311 -0.000060231 -0.000110819 -0.000012991 0.000031783 0.000090951 0.000015525 0.000044977 -0.000027976 -0.000005974 0.000028302 0.000009756 0.000019365 -0.000003750 -0.000009588 -0.000012155 -0.000025546 0.000006981 -0.000086623 0.000011866 -0.000028509 0.000085366 0.000090470 -0.000037831 0.000055691 0.000036734 -0.000004435 -0.000059368 -0.000023092 -0.000013656 -0.000041452 -0.000063847 0.000002058 -0.000084603 -0.000028110 0.000005656 -0.000006894 -0.000008081 0.000038934 -0.000003801 -0.000001344 -0.000026823 0.000002123 -0.000000091 0.000014274 0.000001447 0.000003042 0.000011190 0.000002492 -0.000002139 0.000000175 -0.000012056 -0.000021251 -0.000013990 0.000000647 0.000006565 0.000010517 0.000002988 -0.000003393 0.000013939 -0.000004397 0.000002830 0.000011506 0.000003004 0.000003375 0.000007324 0.000042994 0.000004185 -0.000008857 0.000011738 -0.000011382 0.000001595 -0.000001762 0.000008297 -0.000016417 303.6573999999998 AuxInfo=1/0/N:14,13,12,11,19,17,18,20,10,16,9,15,1,8,7,5,6,3,4,2/E:(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,16.1,17.1,18.1,19.1/rA:33ClSO1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s1s9;s9;s10;s11;s12s13;s2;s7s15;s15;s16;s17;s8s18s19;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000094779 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H13ClN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.6573999999998 0 1 AuxInfo=1/0/N:14,13,12,11,19,17,18,20,10,16,9,15,1,8,7,5,6,3,4,2/E:(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,16.1,17.1,18.1,19.1/rA:33ClSO1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s1s9;s9;s10;s11;s12s13;s2;s7s15;s15;s16;s17;s8s18s19;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4453.inp" -scrdir="/scratch/" chk=000094779-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000400 0.000093 0.077645 0.021204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.430860e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1809.6792495802 242 556 242 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.6573999999998 AuxInfo=1/0/N:14,13,12,11,19,17,18,20,10,16,9,15,1,8,7,5,6,3,4,2/E:(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,16.1,17.1,18.1,19.1/rA:33ClSO1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s1s9;s9;s10;s11;s12s13;s2;s7s15;s15;s16;s17;s8s18s19;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.555423 0.000000 8.602162 4.478303 0.000000 7.127184 2.655071 2.279648 0.000000 7.865566 6.843355 6.250497 7.161150 0.000000 9.058800 6.851273 4.764848 6.292214 2.285292 0.000000 7.377096 3.189265 1.289489 1.295780 6.069752 5.029636 0.000000 7.908136 6.150133 5.001107 6.092198 1.292204 1.290096 4.930010 0.000000 2.787725 1.940820 6.306643 4.595670 7.229439 7.811049 5.025299 6.859802 0.000000 1.934877 2.837992 6.887858 5.306554 7.318521 8.059792 5.649934 7.058405 1.538164 0.000000 3.380133 2.803405 7.229167 5.249295 8.684342 9.199913 5.948737 8.290517 1.545010 2.575590 0.000000 2.837734 3.422691 7.355842 5.574635 8.566976 9.107408 6.147156 8.207467 2.583899 1.534112 2.983622 0.000000 4.005508 3.334464 7.595632 5.438665 9.720810 10.073597 6.345133 9.239669 2.580181 2.993048 1.546836 2.547572 0.000000 3.375628 4.003469 8.198635 6.170729 9.813154 10.327235 6.958766 9.433057 3.004611 2.569417 2.546778 1.545028 1.545979 0.000000 5.012818 1.819119 3.701047 2.846621 5.057468 5.068385 2.551940 4.331131 2.943610 3.528269 4.239601 4.493514 5.016800 5.444261 0.000000 6.411717 2.846428 2.383662 2.377134 4.791672 4.181161 1.480113 3.774541 4.328662 4.871470 5.518646 5.671980 6.170659 6.646111 1.435217 0.000000 4.445489 2.847308 4.814897 4.266686 4.174864 4.802905 3.817331 3.780060 3.090765 3.427476 4.558200 4.710246 5.550867 5.774155 1.427543 2.432191 0.000000 7.168504 4.168476 2.711565 3.619035 3.637291 2.771722 2.446516 2.485458 5.412925 5.828338 6.711583 6.752318 7.465570 7.845910 2.490866 1.410067 2.821042 0.000000 5.457553 4.158349 4.995358 5.066700 2.775542 3.654915 4.290896 2.500890 4.466085 4.669493 5.929781 5.951825 6.947394 7.106751 2.475831 2.812860 1.399947 2.450964 0.000000 6.749351 4.670327 4.111853 4.792649 2.371730 2.376433 3.740722 1.479834 5.452533 5.730451 6.869081 6.857433 7.783844 8.030560 2.851304 2.420184 2.426912 1.400308 1.413784 0.000000 2.853347 2.492001 6.470401 5.014159 6.633983 7.409544 5.234376 6.382702 1.102063 2.197996 2.177468 3.530624 3.520696 3.975453 2.920780 4.322783 2.682959 5.219413 3.946911 5.052846 0.000000 2.415965 2.990495 6.456559 5.180208 6.441060 7.213831 5.295179 6.205770 2.207210 1.101316 3.538733 2.193019 3.994292 3.529241 3.117488 4.364913 2.822206 5.147333 3.905729 4.945365 2.590855 0.000000 2.980563 3.779893 8.205830 6.303498 9.042771 9.791924 6.924228 8.793687 2.143575 2.881073 1.107951 3.389350 2.178980 2.815665 5.003430 6.355556 5.050686 7.449695 6.353328 7.433873 2.422580 3.890012 0.000000 4.345925 2.878082 7.004494 5.025172 8.817339 9.189394 5.766676 8.351378 2.178034 3.515409 1.105446 3.986897 2.201293 3.514966 4.314029 5.461808 4.777046 6.673547 6.110266 6.933315 2.520993 4.357747 1.780317 0.000000 3.806195 3.040072 6.561389 4.782155 8.434872 8.707011 5.406548 7.928534 2.900832 2.138369 3.407845 1.110496 2.829577 2.181514 4.138590 5.123303 4.633190 6.260029 5.853727 6.558021 3.915376 2.467603 4.081574 4.234183 0.000000 2.924853 4.400642 8.079046 6.442159 8.856076 9.518280 6.921988 8.591914 3.515328 2.163390 3.979160 1.104227 3.514660 2.200067 5.239444 6.377239 5.283505 7.337467 6.394145 7.331758 4.333002 2.513763 4.202844 5.026453 1.779995 0.000000 4.723451 4.292139 8.458239 6.245890 10.717923 11.073503 7.229517 10.244006 3.522304 4.004822 2.177283 3.508747 1.105602 2.190333 6.009234 7.136722 6.546690 8.449910 7.943254 8.787068 4.334271 5.046731 2.487392 2.533703 3.838397 4.361560 0.000000 4.777118 2.933342 6.839327 4.614508 9.650381 9.752849 5.638721 9.034454 2.894271 3.386059 2.190597 2.832570 1.108789 2.185161 4.722361 5.691255 5.517516 7.053056 6.902057 7.558645 3.902132 4.209899 3.098330 2.522568 2.662806 3.849156 1.775825 0.000000 4.345771 4.718744 8.641106 6.575881 10.659992 11.056383 7.454790 10.223952 4.016049 3.511072 3.509602 2.176435 2.191562 1.105616 6.214165 7.303618 6.662847 8.536045 7.980902 8.819619 5.033133 4.349097 3.826690 4.363938 2.485261 2.539210 2.542248 2.504192 0.000000 2.975214 4.770064 9.100145 7.115748 10.166242 10.892045 7.838301 9.912698 3.388430 2.875154 2.822816 2.177500 2.184105 1.107220 6.091675 7.388142 6.205460 8.519187 7.498791 8.553169 4.163475 3.879612 2.639176 3.837913 3.091738 2.504499 2.506287 3.098162 1.780279 0.000000 3.448144 3.004582 5.810405 4.974237 4.797895 5.751154 4.728636 4.634850 2.525245 2.755031 3.993716 4.204165 5.082977 5.202070 2.190554 3.435175 1.090994 3.911458 2.135414 3.401986 1.957631 2.274353 4.293960 4.358894 4.380244 4.733538 6.045460 5.261053 6.171808 5.471403 0.000000 8.239828 5.017534 2.332242 3.912532 3.996273 2.461769 2.622237 2.715695 6.416631 6.841717 7.657814 7.672123 8.339882 8.755725 3.473620 2.171379 3.914130 1.093140 3.447358 2.178762 6.265246 6.158117 8.445185 7.558972 7.088180 8.251560 9.306107 7.834231 9.383182 9.484589 5.004597 0.000000 5.466396 5.025331 6.054389 6.145141 2.437052 3.983729 5.383219 2.703709 4.986410 5.050818 6.441744 6.416859 7.533886 7.583684 3.469087 3.905810 2.178125 3.432882 1.093103 2.171663 4.336269 4.265330 6.699888 6.689297 6.468388 6.742759 8.508606 7.620348 8.501842 7.838867 2.471425 4.341111 0.000000 C12H13ClN2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.6573999999998 AuxInfo=1/0/N:14,13,12,11,19,17,18,20,10,16,9,15,1,8,7,5,6,3,4,2/E:(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,16.1,17.1,18.1,19.1/rA:33ClSO1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s2;s1s9;s9;s10;s11;s12s13;s2;s7s15;s15;s16;s17;s8s18s19;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4468049 0.1556621 0.1215196 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59797 LenC2= 10070 LenP2D= 31296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.17D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 232 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1731.58171858300 -1731.38637901313 0.195339569868 -1731.89276082788 -0.506381814743 -1730.75814192929 1.134618898583 -1732.06761157791 -1.309469648617 -1732.17254680480 -0.104935226890 -1732.17986888972 -0.007322084916 -1732.18808907936 -0.008220189643 -1732.19182722251 -0.003738143144 -1732.19233649758 -0.000509275072 -1732.19235299088 -0.000016493302 -1732.19263399026 -0.000280999382 -1732.19263242743 0.000001562834 -1732.19263414468 -0.000001717256 -1732.19263253374 0.000001610940 -1732.19263480593 -0.000002272191 -1732.19263495188 -0.000000145951 -1732.19263495684 -0.000000004958 -1732.19263495794 -0.000000001095 -1732.19263495797 -0.000000000028 -1732.19263495798 -0.000000000018 -1732.19263496 21 1.725852271748e+03 -7.698879861736e+03 2.431155705450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467222. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 1.11D+03 1.83D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.41D+03 1.16D+01. 99 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.86D+00 2.14D-01. 99 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.83D-03 4.09D-03. 78 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 6.71D-07 5.05D-05. 22 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 5.46D-11 8.79D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.52D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 498 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.089 -5.955 219.206 14.961 9.019 104.533 657.432 -0.564 542.699 61.658 40.989 172.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2647.800S 2017-06-21T03:55:15.000+02:00 -100.70081 -88.14378 -18.82278 -18.81898 -18.81679 -18.81671 -14.23160 -14.22842 -10.01269 -10.01134 -10.00277 -9.99207 -9.97542 -9.97348 -9.97158 -9.96837 -9.92717 -9.92600 -9.91490 -9.91270 -9.17948 -7.74365 -7.00469 -6.99199 -6.99179 -5.76661 -5.76104 -5.75427 -1.13049 -1.12648 -0.97518 -0.97153 -0.86255 -0.81960 -0.79413 -0.77215 -0.75142 -0.73156 -0.70041 -0.68518 -0.68168 -0.64004 -0.60393 -0.57952 -0.57542 -0.55215 -0.52318 -0.50358 -0.49412 -0.49158 -0.48912 -0.48516 -0.47888 -0.46793 -0.45768 -0.44690 -0.44168 -0.43204 -0.42025 -0.40733 -0.39227 -0.38670 -0.38167 -0.37520 -0.37046 -0.36010 -0.33495 -0.32860 -0.31721 -0.30569 -0.30105 -0.29916 -0.29501 -0.28636 -0.28246 -0.27680 -0.27284 -0.27081 -0.26806 -0.25484 -0.25218 -0.24269 -0.15879 -0.15628 -0.08725 -0.06905 -0.06647 -0.02746 -0.01368 0.02955 0.04846 0.05979 0.06332 0.07602 0.07640 0.08582 0.09891 0.10759 0.11498 0.12000 0.12870 0.13138 0.13608 0.14057 0.14725 0.15258 0.15541 0.16583 0.17141 0.17740 0.17847 0.18455 0.18776 0.19397 0.20187 0.21439 0.21971 0.23052 0.24278 0.25610 0.26348 0.26753 0.27899 0.28046 0.28817 0.28939 0.29588 0.30205 0.30664 0.31952 0.32721 0.33226 0.34030 0.34319 0.35396 0.35703 0.36125 0.36534 0.36996 0.39049 0.40268 0.41187 0.42089 0.42281 0.44101 0.44439 0.45660 0.46815 0.48005 0.48327 0.48905 0.49618 0.50191 0.51713 0.53075 0.53962 0.55157 0.55964 0.57037 0.58738 0.59039 0.60458 0.61582 0.63761 0.65058 0.66509 0.66683 0.67858 0.68515 0.68830 0.70493 0.71764 0.73153 0.73588 0.75682 0.77106 0.78150 0.79513 0.81756 0.83936 0.84814 0.87772 0.88944 0.90666 0.93194 0.93671 0.95752 0.97672 0.98982 1.00832 1.02969 1.04728 1.07497 1.08090 1.08870 1.10344 1.11238 1.13139 1.15334 1.15490 1.20080 1.22071 1.25192 1.26967 1.29971 1.33115 1.36529 1.37526 1.39752 1.42211 1.53282 1.55352 1.72303 1.75784 5.11607 5.16769 5.33388 5.90448 5.90621 5.92791 7.46736 8.68762 22.20882 22.41956 22.51039 22.52650 22.56444 22.56605 22.61340 22.61893 22.64613 22.64639 22.65408 22.72903 31.31368 31.33832 41.43012 41.43473 41.53010 41.55013 191.73067 217.56106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.081947 0.329505 -0.190007 -0.185728 -0.199091 -0.192611 0.008424 0.019125 -0.452259 -0.369217 -0.417300 -0.370827 -0.395655 -0.377134 -0.392644 0.494901 -0.050867 -0.501475 -0.455218 0.449158 0.304125 0.312275 0.237619 0.236567 0.222096 0.241930 0.219147 0.217508 0.215423 0.218007 0.266344 0.340377 0.299448 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O O O O N N C C C C C C C C C C C C -0.081947 0.329505 -0.190007 -0.185728 -0.199091 -0.192611 0.008424 0.019125 -0.148134 -0.056942 0.056886 0.093199 0.041000 0.056297 -0.392644 0.494901 0.215478 -0.161098 -0.155770 0.449158 0.00000 -2.41784344e+00 -3.53628547e-01 -2.38425741e-01 3.13089351e+02 -5.95458001e+00 2.19205886e+02 1.49614345e+01 9.01938778e+00 1.04532502e+02 -4.9706 -0.0020 -0.0013 -0.0010 2.8604 7.2895 20.3188 33.3824 47.5076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3096 33.3264 47.4537 54.3322 72.4980 99.8666 122.9436 130.7326 162.5971 165.8498 169.8989 195.0134 220.0806 280.7568 287.6134 299.5713 332.7783 342.8776 349.3434 373.8899 440.8418 452.8799 464.4688 490.1228 504.0356 519.2549 558.4417 590.0381 649.6731 657.9960 660.2488 677.4598 695.4093 711.6531 735.0668 756.6677 797.0910 813.2827 834.2307 868.2666 870.9125 875.4786 901.8204 975.0390 991.9285 996.7933 1029.1865 1046.6394 1061.3173 1075.6465 1081.1874 1116.7148 1124.5982 1126.7844 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